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Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro-mandelate.

ABSTRACT: The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one another by 44.65?(7)°. In the crystal, the (R)-4-chloro-mandelate anions are linked via O-H?O hydrogen bonds and bridged by N-H?O hydrogen bonds involving the cations, forming chains along [010]. There are C-H?O hydrogen bonds present within the chains, which are linked via C-H?? inter-actions and a short Cl?Cl inter-action [3.193?(1)?Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05?(4).

SUBMITTER: Peng Y

PROVIDER: S-EPMC4257388 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro-mandelate.

Peng Yangfeng Y Rohani Sohrab S Boyle Paul D PD He Quan Q

Acta crystallographica. Section E, Structure reports online 20141105 Pt 12

The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro-mandelate anions are linked via O-H⋯O hydrogen bonds and bridged by N-H⋯O hydrogen bonds involving the cations, forming chains along [010]. There are C-H⋯O hydrogen bonds present within the chains, which are linked via C-H⋯π inter ...[more]

PMID: 25553012

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